(6E,10S)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one
PubChem CID: 163078770
Connections displayed (default: 10).
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| Topological Polar Surface Area | 26.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (6E,10S)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C20H30O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBDGMKIVDKWNHE-IPKGWLELSA-N |
| Fcsp3 | 0.65 |
| Logs | -5.152 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.325 |
| Compound Name | (6E,10S)-7-methyl-10-[(2R)-6-methylhept-5-en-2-yl]-3,4,5,8,9,10-hexahydrocyclonona[c]furan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 302.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.6012395999999995 |
| Inchi | InChI=1S/C20H30O2/c1-14(2)7-5-9-16(4)18-12-11-15(3)8-6-10-17-13-22-20(21)19(17)18/h7-8,16,18H,5-6,9-13H2,1-4H3/b15-8+/t16-,18+/m1/s1 |
| Smiles | C/C/1=C\CCC2=C([C@@H](CC1)[C@H](C)CCC=C(C)C)C(=O)OC2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dendrobium Densiflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Erysimum Crepidifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Polygonatum Kingianum (Plant) Rel Props:Source_db:cmaup_ingredients